Potential high-Tc superconductivity in YCeHx and LaCeHx under pressure

Abstract

Lanthanum, yttrium, and cerium hydrides are the three most well-known superconducting binary hydrides (La–H, Y–H, and Ce–H systems), which have gained great attention in both theoretical and experimental studies. Recent studies have shown that ternary hydrides composed of lanthanum and yttrium can achieve high superconductivity around 253 K. In this study we employ the evolutionary-algorithm-based crystal structure prediction (CSP) method and first-principles calculations to investigate the stability and superconductivity of ternary hydrides composed of (Y, Ce) and (La, Ce) under high pressure. Our calculations show that there are multiple stable phases in Y–Ce–H and La–Ce–H systems, among which P4/mmm-YCeH8, P6̄m2-YCeH18, R3̄m-YCeH20, P4/mmm-LaCeH8, and R3̄m-LaCeH20 possessing H18, H29,and H32 clathrate structures can maintain both the thermodynamic and lattice-dynamic stabilities. In addition, we also find that these phases also maintain a strong resistance to decomposition at high temperature. Electron-phonon coupling calculations show that only three of these five phases can exhibit high-temperature superconductivity. The superconducting transition temperatures (Tc) of R3̄m-YCeH20, R3̄m-LaCeH20, and P6̄m2-YCeH18 are predicted using the Allen-Dynes-modified McMillan formula to be 122 K at 300 GPa, 116 K at 250 GPa, and 173 K at 150 GPa, respectively. Moreover, the pressure to stabilize P6̄m2-YCeH18 can be lowered to 150 GPa, suggesting an accessible condition for its high-pressure synthesis.